EcoDrugPlus


Molecule Category	Free-form
UNII	LFU129OE9H
EPA CompTox	DTXSID1020722
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

DTXSID1020722

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	BTLXPCBPYBNQNR-UHFFFAOYSA-N
Smiles	Oc1cccc2C(=O)c3ccccc3C(=O)c12
InChI	InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

InChI Key

BTLXPCBPYBNQNR-UHFFFAOYSA-N

Smiles

Oc1cccc2C(=O)c3ccccc3C(=O)c12

InChI

InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

Property Name	Value
Molecular Formula	C14H8O3
Molecular Weight	224.21
AlogP	2.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	54.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H8O3

Molecular Weight

224.21

AlogP

2.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

54.37

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	129-43-1
ChEMBL	CHEMBL501834
FDA SRS	LFU129OE9H
PubChem	8512
SureChEMBL	SCHEMBL145303
ZINC	ZINC03875850

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References